WebMO Job Summary
567415: 6. Acetaminophen (C8H9O2N), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ NMR Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-515.468279577 Hartree
Dipole Moment
4.7712 Debye
Server
chem344 (2214012)
CPU time
4432.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.6435007
0.12153410143
b
0.5499862
0.01834556492
c
0.4793205
0.01598841089
Partial Charges
Atom
Symbol
Charge
1
C
-0.370697
2
C
0.290403
3
N
-0.275632
4
C
0.173480
5
C
-0.162382
6
C
-0.195133
7
C
0.218559
8
C
-0.146189
9
C
-0.126681
10
H
0.162225
11
H
0.122319
12
O
-0.346431
13
H
0.253862
14
H
0.087702
15
H
0.088386
16
H
0.209452
17
O
-0.368353
18
H
0.111139
19
H
0.141696
20
H
0.132274
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.9685
53.2082
2
C*
182.7339
127.6430
3
N
103.9668
139.3313
4
C*
152.2953
167.2577
5
C*
133.7671
158.8095
6
C*
129.4709
151.3109
7
C*
172.4892
161.6835
8
C*
135.122
176.5273
9
C*
139.9502
201.3700
10
H*
9.6891
10.6376
11
H*
7.6006
6.3493
12
O
216.2345
69.9780
13
H*
3.9435
13.7681
14
H*
7.0499
6.0041
15
H*
6.9864
7.2323
16
H*
6.8713
8.6070
17
O
-165.1679
735.4399
18
H*
1.898
5.8236
19
H*
1.8782
7.5130
20
H*
2.158
5.9631
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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